# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_venkata_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 1584834'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_audit_creation_date             2017-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_chemical_formula_moiety         'C42 H49 Cl2 N3 O3 Ru S'
_chemical_formula_sum            'C42 H49 Cl2 N3 O3 Ru S'
_chemical_formula_weight         847.91
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.3662(8)
_cell_length_b                   19.3514(12)
_cell_length_c                   18.2778(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.451(2)
_cell_angle_gamma                90
_cell_volume                     4510.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.2413
_cell_measurement_theta_max      24.2015
_cell_measurement_temperature    300(2)
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_diffrn_measurement_device_type  'Bruker SMART X2S'
_exptl_absorpt_coefficient_mu    0.550
_exptl_crystal_density_diffrn    1.2487
_exptl_crystal_F_000             1757.3062
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            92652
_diffrn_reflns_theta_full        26.3700
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.10
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -16
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -10
_reflns_number_gt                7403
_reflns_number_total             9202
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.6288
_refine_diff_density_min         -0.3541
_refine_diff_density_rms         0.0936
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             9.6757
_refine_ls_goodness_of_fit_ref   1.0356
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.0356
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0703P)²+2.5649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1226
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 C00Y(H00Y)
4.b Secondary CH2 refined with riding coordinates:
 C00J(H00a,H00b), C00V(H00c,H00d), C013(H01g,H01h)
4.c Aromatic/amide H refined with riding coordinates:
 C01C(H01w), C01A(H01u), C01F(H01z), C015(H015), C00K(H00K), C00N(H00N),
 C00S(H00S), C00Q(H00Q), C01B(H01v), C01G(H01), C01I(H0aa), C01D(H01x),
 C00W(H00W), C00X(H00X)
4.d Idealised Me refined as rotating group:
 C00Z(H00e,H00f,H00g), C010(H01a,H01b,H01c), C012(H01d,H01e,H01f), C014(H01i,
 H01j,H01k), C017(H01l,H01m,H01n), C018(H01o,H01p,H01q), C019(H01r,H01s,H01t),
 C01E(H01y,H,Ha), C01J(H1aa,Hb,Hc)
4.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru01 Ru 0.955294(17) 0.200876(11) 0.627961(12) 0.03245(9) Uani 1.000000 . U
Cl02 Cl 0.87006(7) 0.30220(4) 0.64650(5) 0.0492(2) Uani 1.000000 . U
Cl03 Cl 1.11947(6) 0.24633(5) 0.70922(5) 0.0528(2) Uani 1.000000 . U
S004 S 1.02844(7) 0.04720(4) 0.65158(4) 0.0490(2) Uani 1.000000 . U
O006 O 1.03967(18) 0.10947(12) 0.61017(12) 0.0483(5) Uani 1.000000 . U
N007 N 0.8565(2) 0.22291(13) 0.46887(13) 0.0400(6) Uani 1.000000 . U
N008 N 0.76302(18) 0.14154(12) 0.49712(13) 0.0377(5) Uani 1.000000 . U
O009 O 0.9812(2) -0.01230(14) 0.60964(16) 0.0740(8) Uani 1.000000 . U
N00B N 0.9606(2) 0.07440(13) 0.70780(15) 0.0454(6) Uani 1.000000 . U
O10 O 1.0330(2) 0.20886(19) 0.84912(17) 0.0811(10) Uani 1.000000 . U
C00D C 0.8441(2) 0.18406(13) 0.52694(15) 0.0310(6) Uani 1.000000 . U
C00E C 0.8725(2) 0.16402(16) 0.75585(16) 0.0393(7) Uani 1.000000 . U
C00F C 0.9371(2) 0.27313(15) 0.47604(16) 0.0382(6) Uani 1.000000 . U
C00G C 0.7103(2) 0.09673(15) 0.53600(16) 0.0385(7) Uani 1.000000 . U
C00H C 0.9219(2) 0.14260(14) 0.69717(15) 0.0353(6) Uani 1.000000 . U
C00I C 0.9104(3) 0.34282(16) 0.47400(19) 0.0449(7) Uani 1.000000 . U
C00J C 0.7084(3) 0.15709(19) 0.41555(18) 0.0522(9) Uani 1.000000 . U
C00K C 1.1154(3) 0.30286(17) 0.4892(2) 0.0502(8) Uani 1.000000 . U
C00L C 1.0386(2) 0.25171(15) 0.47917(17) 0.0414(7) Uani 1.000000 . U
C00M C 0.6453(2) 0.12470(17) 0.57509(18) 0.0466(8) Uani 1.000000 . U
C00N C 0.9890(3) 0.39120(17) 0.4815(2) 0.0541(9) Uani 1.000000 . U
C00O C 0.7150(2) 0.02553(16) 0.52378(18) 0.0455(7) Uani 1.000000 . U
C00P C 0.5934(3) 0.0083(2) 0.5981(2) 0.0581(10) Uani 1.000000 . U
C00Q C 0.5882(3) 0.0789(2) 0.6061(2) 0.0554(9) Uani 1.000000 . U
C00R C 1.0926(3) 0.37242(18) 0.4916(2) 0.0562(9) Uani 1.000000 . U
C00S C 0.6562(3) -0.01757(19) 0.5559(2) 0.0567(9) Uani 1.000000 . U
C00T C 0.9460(3) 0.02483(18) 0.7643(2) 0.0543(9) Uani 1.000000 . U
C00U C 1.1541(3) 0.02346(18) 0.70980(18) 0.0520(9) Uani 1.000000 . U
C00V C 0.7867(3) 0.20215(18) 0.39321(18) 0.0536(9) Uani 1.000000 . U
C00W C 1.0142(3) 0.0256(2) 0.8372(2) 0.0660(11) Uani 1.000000 . U
C00X C 0.7828(3) 0.1441(2) 0.7655(2) 0.0622(10) Uani 1.000000 . U
C00Y C 0.9244(3) 0.21974(19) 0.8143(2) 0.0526(8) Uani 1.000000 . U
C00Z C 0.7987(3) 0.3664(2) 0.4641(3) 0.0649(10) Uani 1.000000 . U
C010 C 0.6348(3) 0.20145(19) 0.5830(3) 0.0644(10) Uani 1.000000 . U
C011 C 0.8624(3) 0.2151(2) 0.8751(2) 0.0588(9) Uani 1.000000 . U
C012 C 0.7753(3) -0.00469(19) 0.4741(2) 0.0617(10) Uani 1.000000 . U
C013 C 0.7581(3) 0.1841(3) 0.8291(2) 0.0765(13) Uani 1.000000 . U
C014 C 1.1786(3) 0.4260(2) 0.5051(3) 0.0824(14) Uani 1.000000 . U
C015 C 1.2296(3) 0.0721(2) 0.7336(2) 0.0664(10) Uani 1.000000 . U
C016 C 1.3543(4) -0.0182(3) 0.7879(2) 0.0791(15) Uani 1.000000 . U
C017 C 1.0664(3) 0.17885(18) 0.4678(2) 0.0554(9) Uani 1.000000 . U
C018 C 0.9175(4) 0.1671(3) 0.9397(2) 0.0762(12) Uani 1.000000 . U
C019 C 0.5312(4) -0.0393(3) 0.6326(3) 0.0903(16) Uani 1.000000 . U
C01A C 1.2745(5) -0.0660(3) 0.7645(3) 0.0891(16) Uani 1.000000 . U
C01B C 0.8651(4) -0.0220(3) 0.7430(3) 0.0908(15) Uani 1.000000 . U
C01C C 1.1750(4) -0.0458(2) 0.7255(2) 0.0753(13) Uani 1.000000 . U
C01D C 1.0007(5) -0.0224(3) 0.8902(3) 0.0921(16) Uani 1.000000 . U
C01E C 0.8537(5) 0.2866(3) 0.9076(3) 0.0967(17) Uani 1.000000 . U
C01F C 1.3301(4) 0.0510(3) 0.7734(3) 0.0812(13) Uani 1.000000 . U
C01G C 0.8530(6) -0.0691(3) 0.7966(4) 0.125(2) Uani 1.000000 . U
C01I C 0.9195(6) -0.0680(3) 0.8698(4) 0.122(2) Uani 1.000000 . U
C01J C 1.4680(4) -0.0388(3) 0.8277(3) 0.117(2) Uani 1.000000 . U
H01w H 1.1217(4) -0.0784(2) 0.7095(2) 0.0904(15) Uiso 1.000000 R .
H01u H 1.2887(5) -0.1126(3) 0.7755(3) 0.1069(19) Uiso 1.000000 R .
H01z H 1.3825(4) 0.0840(3) 0.7908(3) 0.0974(16) Uiso 1.000000 R .
H015 H 1.2143(3) 0.1187(2) 0.7233(2) 0.0797(13) Uiso 1.000000 R .
H00K H 1.1841(3) 0.28971(17) 0.4945(2) 0.0603(10) Uiso 1.000000 R .
H00N H 0.9720(3) 0.43789(17) 0.4798(2) 0.0650(10) Uiso 1.000000 R .
H00S H 0.6588(3) -0.06507(19) 0.5490(2) 0.0680(11) Uiso 1.000000 R .
H00Q H 0.5451(3) 0.0967(2) 0.6331(2) 0.0665(11) Uiso 1.000000 R .
H01v H 0.8192(4) -0.0220(3) 0.6934(3) 0.1090(18) Uiso 1.000000 R .
H01 H 0.7994(6) -0.1016(3) 0.7828(4) 0.150(3) Uiso 1.000000 R .
H0aa H 0.9092(6) -0.0987(3) 0.9060(4) 0.147(3) Uiso 1.000000 R .
H01x H 1.0473(5) -0.0234(3) 0.9395(3) 0.1105(19) Uiso 1.000000 R .
H00W H 1.0685(3) 0.0577(2) 0.8510(2) 0.0792(13) Uiso 1.000000 R .
H10 H 1.0654(5) 0.222(3) 0.8201(15) 0.1217(14) Uiso 1.000000 GR .
H00a H 0.6938(3) 0.11521(19) 0.38502(18) 0.0626(10) Uiso 1.000000 R .
H00b H 0.6432(3) 0.18159(19) 0.40991(18) 0.0626(10) Uiso 1.000000 R .
H00c H 0.7530(3) 0.24186(18) 0.36352(18) 0.0643(11) Uiso 1.000000 R .
H00d H 0.8243(3) 0.17641(18) 0.36424(18) 0.0643(11) Uiso 1.000000 R .
H00X H 0.7401(3) 0.1097(2) 0.7368(2) 0.0746(12) Uiso 1.000000 R .
H00Y H 0.9131(3) 0.26521(19) 0.7896(2) 0.0631(10) Uiso 1.000000 R .
H00e H 0.7506(3) 0.3315(7) 0.4370(14) 0.0974(16) Uiso 1.000000 GR .
H00f H 0.7894(7) 0.3738(14) 0.5135(3) 0.0974(16) Uiso 1.000000 GR .
H00g H 0.7856(8) 0.4087(8) 0.4354(14) 0.0974(16) Uiso 1.000000 GR .
H01a H 0.7026(4) 0.2211(3) 0.6071(15) 0.0966(16) Uiso 1.000000 GR .
H01b H 0.606(2) 0.2216(3) 0.5331(3) 0.0966(16) Uiso 1.000000 GR .
H01c H 0.5893(19) 0.21065(19) 0.6138(14) 0.0966(16) Uiso 1.000000 GR .
H01d H 0.7304(7) -0.0080(13) 0.4222(4) 0.0925(14) Uiso 1.000000 GR .
H01e H 0.8340(13) 0.0245(8) 0.4757(12) 0.0925(14) Uiso 1.000000 GR .
H01f H 0.8001(18) -0.0499(6) 0.4925(10) 0.0925(14) Uiso 1.000000 GR .
H01g H 0.7070(3) 0.2201(3) 0.8083(2) 0.0918(15) Uiso 1.000000 R .
H01h H 0.7309(3) 0.1537(3) 0.8608(2) 0.0918(15) Uiso 1.000000 R .
H01i H 1.2457(4) 0.4038(3) 0.5235(18) 0.124(2) Uiso 1.000000 GR .
H01j H 1.1736(16) 0.4495(12) 0.4578(5) 0.124(2) Uiso 1.000000 GR .
H01k H 1.1712(16) 0.4589(10) 0.5424(15) 0.124(2) Uiso 1.000000 GR .
H01l H 1.0057(6) 0.1501(3) 0.4605(15) 0.0831(13) Uiso 1.000000 GR .
H01m H 1.0907(19) 0.1760(3) 0.4235(9) 0.0831(13) Uiso 1.000000 GR .
H01n H 1.1208(14) 0.1635(5) 0.5122(7) 0.0831(13) Uiso 1.000000 GR .
H01o H 0.918(2) 0.1212(4) 0.9200(4) 0.1142(18) Uiso 1.000000 GR .
H01p H 0.9883(8) 0.1825(10) 0.9624(12) 0.1142(18) Uiso 1.000000 GR .
H01q H 0.8811(15) 0.1671(13) 0.9777(9) 0.1142(18) Uiso 1.000000 GR .
H01r H 0.5769(7) -0.0602(15) 0.6780(13) 0.135(2) Uiso 1.000000 GR .
H01s H 0.478(2) -0.0136(4) 0.646(2) 0.135(2) Uiso 1.000000 GR .
H01t H 0.499(2) -0.0747(12) 0.5962(9) 0.135(2) Uiso 1.000000 GR .
H01y H 0.9221(6) 0.3072(9) 0.925(2) 0.145(3) Uiso 1.000000 GR .
H H 0.809(3) 0.3150(7) 0.8684(7) 0.145(3) Uiso 1.000000 GR .
Ha H 0.825(3) 0.2825(3) 0.9497(16) 0.145(3) Uiso 1.000000 GR .
H1aa H 1.4776(10) -0.046(2) 0.8813(6) 0.176(3) Uiso 1.000000 GR .
Hb H 1.4840(12) -0.0806(14) 0.8052(19) 0.176(3) Uiso 1.000000 GR .
Hc H 1.5139(5) -0.0025(11) 0.822(2) 0.176(3) Uiso 1.000000 GR .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 Cl02 2.3428(8) . ?
Ru01 Cl03 2.4167(8) . ?
Ru01 O006 2.174(2) . ?
Ru01 C00D 2.019(3) . ?
Ru01 C00H 1.847(3) . ?
S004 O006 1.455(2) . ?
S004 O009 1.422(3) . ?
S004 N00B 1.647(3) . ?
S004 C00U 1.758(4) . ?
N007 C00D 1.351(4) . ?
N007 C00F 1.427(4) . ?
N007 C00V 1.473(4) . ?
N008 C00D 1.340(3) . ?
N008 C00G 1.433(4) . ?
N008 C00J 1.481(4) . ?
N00B C00H 1.410(4) . ?
N00B C00T 1.465(4) . ?
O10 C00Y 1.416(5) . ?
C00E C00H 1.478(4) . ?
C00E C00X 1.320(5) . ?
C00E C00Y 1.530(4) . ?
C00F C00I 1.393(4) . ?
C00F C00L 1.404(4) . ?
C00G C00M 1.390(5) . ?
C00G C00O 1.400(4) . ?
C00I C00N 1.383(5) . ?
C00I C00Z 1.518(5) . ?
C00J C00V 1.510(5) . ?
C00K C00L 1.398(4) . ?
C00K C00R 1.384(5) . ?
C00L C017 1.488(4) . ?
C00M C00Q 1.396(5) . ?
C00M C010 1.503(5) . ?
C00N C00R 1.389(5) . ?
C00O C00S 1.392(5) . ?
C00O C012 1.502(5) . ?
C00P C00Q 1.378(5) . ?
C00P C00S 1.391(5) . ?
C00P C019 1.501(5) . ?
C00R C014 1.513(5) . ?
C00T C00W 1.370(5) . ?
C00T C01B 1.375(6) . ?
C00U C015 1.353(5) . ?
C00U C01C 1.382(5) . ?
C00W C01D 1.392(6) . ?
C00X C013 1.513(5) . ?
C00Y C011 1.574(5) . ?
C011 C013 1.519(6) . ?
C011 C018 1.509(6) . ?
C011 C01E 1.524(6) . ?
C015 C01F 1.384(5) . ?
C016 C01A 1.379(7) . ?
C016 C01F 1.384(7) . ?
C016 C01J 1.528(6) . ?
C01A C01C 1.365(7) . ?
C01B C01G 1.382(6) . ?
C01D C01I 1.361(8) . ?
C01G C01I 1.367(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl03 Ru01 Cl02 89.87(3) . . ?
O006 Ru01 Cl02 177.62(7) . . ?
O006 Ru01 Cl03 88.39(7) . . ?
C00D Ru01 Cl02 90.61(8) . . ?
C00D Ru01 Cl03 154.71(8) . . ?
C00D Ru01 O006 90.27(10) . . ?
C00H Ru01 Cl02 100.60(9) . . ?
C00H Ru01 Cl03 99.38(8) . . ?
C00H Ru01 O006 81.29(11) . . ?
C00H Ru01 C00D 105.37(11) . . ?
O009 S004 O006 119.25(16) . . ?
N00B S004 O006 102.82(13) . . ?
N00B S004 O009 110.91(17) . . ?
C00U S004 O006 107.61(16) . . ?
C00U S004 O009 107.68(17) . . ?
C00U S004 N00B 108.09(15) . . ?
S004 O006 Ru01 117.19(12) . . ?
C00F N007 C00D 125.0(2) . . ?
C00V N007 C00D 113.2(2) . . ?
C00V N007 C00F 121.3(2) . . ?
C00G N008 C00D 128.9(2) . . ?
C00J N008 C00D 112.3(2) . . ?
C00J N008 C00G 117.0(2) . . ?
C00H N00B S004 117.5(2) . . ?
C00T N00B S004 116.4(2) . . ?
C00T N00B C00H 126.1(3) . . ?
N007 C00D Ru01 113.50(19) . . ?
N008 C00D Ru01 139.0(2) . . ?
N008 C00D N007 107.3(2) . . ?
C00X C00E C00H 129.5(3) . . ?
C00Y C00E C00H 119.8(3) . . ?
C00Y C00E C00X 110.6(3) . . ?
C00I C00F N007 118.5(3) . . ?
C00L C00F N007 119.8(3) . . ?
C00L C00F C00I 121.6(3) . . ?
C00M C00G N008 119.7(3) . . ?
C00O C00G N008 117.6(3) . . ?
C00O C00G C00M 122.0(3) . . ?
N00B C00H Ru01 120.8(2) . . ?
C00E C00H Ru01 125.3(2) . . ?
C00E C00H N00B 112.9(2) . . ?
C00N C00I C00F 118.1(3) . . ?
C00Z C00I C00F 121.9(3) . . ?
C00Z C00I C00N 119.9(3) . . ?
C00V C00J N008 102.5(2) . . ?
C00R C00K C00L 122.2(3) . . ?
C00K C00L C00F 117.3(3) . . ?
C017 C00L C00F 123.6(3) . . ?
C017 C00L C00K 119.0(3) . . ?
C00Q C00M C00G 117.6(3) . . ?
C010 C00M C00G 121.7(3) . . ?
C010 C00M C00Q 120.7(3) . . ?
C00R C00N C00I 122.2(3) . . ?
C00S C00O C00G 117.6(3) . . ?
C012 C00O C00G 122.5(3) . . ?
C012 C00O C00S 119.7(3) . . ?
C00S C00P C00Q 118.3(3) . . ?
C019 C00P C00Q 120.8(4) . . ?
C019 C00P C00S 120.9(4) . . ?
C00P C00Q C00M 122.3(3) . . ?
C00N C00R C00K 118.1(3) . . ?
C014 C00R C00K 120.5(3) . . ?
C014 C00R C00N 121.4(3) . . ?
C00P C00S C00O 122.0(3) . . ?
C00W C00T N00B 119.2(3) . . ?
C01B C00T N00B 119.4(3) . . ?
C01B C00T C00W 121.4(4) . . ?
C015 C00U S004 119.8(3) . . ?
C01C C00U S004 118.4(3) . . ?
C01C C00U C015 121.6(4) . . ?
C00J C00V N007 101.5(2) . . ?
C01D C00W C00T 118.8(5) . . ?
C013 C00X C00E 111.7(3) . . ?
C00E C00Y O10 113.4(3) . . ?
C011 C00Y O10 111.1(3) . . ?
C011 C00Y C00E 103.2(3) . . ?
C013 C011 C00Y 102.8(3) . . ?
C018 C011 C00Y 110.5(3) . . ?
C018 C011 C013 109.9(4) . . ?
C01E C011 C00Y 110.0(3) . . ?
C01E C011 C013 114.2(4) . . ?
C01E C011 C018 109.2(4) . . ?
C011 C013 C00X 104.5(3) . . ?
C01F C015 C00U 118.4(4) . . ?
C01F C016 C01A 118.4(4) . . ?
C01J C016 C01A 122.6(5) . . ?
C01J C016 C01F 119.0(6) . . ?
C01C C01A C016 120.7(4) . . ?
C01G C01B C00T 118.9(5) . . ?
C01A C01C C00U 119.5(5) . . ?
C01I C01D C00W 120.1(5) . . ?
C016 C01F C015 121.3(5) . . ?
C01I C01G C01B 120.2(6) . . ?
C01G C01I C01D 120.6(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.047 0.289 0.213 175.2 76.4 '1 methylene dichloride'
2 0.047 0.711 0.787 175.2 75.5 '1 methylene dichloride'
3 0.453 0.211 0.713 175.2 76.4 '1 methylene dichloride'
4 0.547 -0.211 0.287 175.2 75.6 '1 methylene dichloride'


_olex2_submission_special_instructions 'No special instructions were received'
